calculator = EFT_calculator()
calculator.setup()
# Please change the following code to whatever needed to generate the input
# coordinates files
# Please make sure to carry the id number along with the results
root = 'pdbRQ.dat'
if not os.path.exists(root): os.mkdir(root)
def mol2mol_init(ele):
mol = [[i, 0.0, 0.0, 0.0] for i in ele]
return mol
size = 200
folder_id = 0
file_count = 0
confs = calculator.grid.gen_grid_x()
for idx, coors in calculator.gen_PDB(confs):
#for id, coors in calculator.gen_atomic_coors(0,10):
#print(idx, coors)
if file_count % size == 0:
folder = os.path.join(root, "EFT_%04d" % (folder_id))
if not os.path.exists(folder): os.mkdir(folder)
folder_id += 1
pdb = open("%s/eft.%s.pdb" % (folder, str(idx)), "w")
pdb.write(coors)
pdb.close()
file_count += 1
calculator = EFT_calculator('wtr','alc')
#calculator = EFT_calculator('alc','wtr')
calculator.setup()
# Please change the following code to whatever needed to generate the input
# coordinates files
# Please make sure to carry the id number along with the results
root = calculator.com.frg + '_' + calculator.probe.frg + '.confs.dat'
if not os.path.exists(root):os.mkdir(root)
def mol2mol_init(ele):
mol = [[i,0.0,0.0,0.0] for i in ele]
return mol
size = 200
folder_id = 0
file_count = 0
#confs = calculator.grid.gen_grid_x()
#for idx, coors in calculator.gen_PDB(confs):
for idx, coors in calculator.gen_PDB():
#for id, coors in calculator.gen_atomic_coors(0,10):
#print(idx, coors)
if file_count%size == 0:
folder = os.path.join(root,"EFT_%04d"%(folder_id))
if not os.path.exists(folder):os.mkdir(folder)
folder_id += 1
pdb = open("%s/eft.%s.pdb"%(folder,str(idx)),"w")
pdb.write(coors)
pdb.close()
file_count += 1